3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide

C23H19FN8O4 — CID 507869

IUPAC3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H19FN8O4/c24-16-7-6-14(20(34)26-23-27-29-30-28-23)18-17(16)15(12-25-18)19(33)22(36)32-10-8-31(9-11-32)21(35)13-4-2-1-3-5-13/h1-7,12,25H,8-11H2,(H2,26,27,28,29,30,34)
InChIKeyFSAWYWQKDWSJNI-UHFFFAOYSA-N
MW490.46 g/mol
LogP1.24
Rot. Bonds5

About 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide (PubChem CID 507869) has the molecular formula C23H19FN8O4 and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide
PubChem CID507869
Molecular FormulaC23H19FN8O4
Molecular Weight490.46 g/mol
Exact Mass490.15
IUPAC Name3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIInChI=1S/C23H19FN8O4/c24-16-7-6-14(20(34)26-23-27-29-30-28-23)18-17(16)15(12-25-18)19(33)22(36)32-10-8-31(9-11-32)21(35)13-4-2-1-3-5-13/h1-7,12,25H,8-11H2,(H2,26,27,28,29,30,34)
InChIKeyFSAWYWQKDWSJNI-UHFFFAOYSA-N
XLogP1.24
TPSA157.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide?
The IUPAC name of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide (CID 507869) is 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide?
The canonical SMILES for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide is O=C(Nc1nn[nH]n1)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12.
What is the InChIKey of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide?
The InChIKey is FSAWYWQKDWSJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN8O4/c24-16-7-6-14(20(34)26-23-27-29-30-28-23)18-17(16)15(12-25-18)19(33)22(36)32-10-8-31(9-11-32)21(35)13-4-2-1-3-5-13/h1-7,12,25H,8-11H2,(H2,26,27,28,29,30,34).
What are the key properties of 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide?
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide has a molecular weight of 490.46 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N-(2H-tetrazol-5-yl)-1H-indole-7-carboxamide is sourced from PubChem (CID 507869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).